
     Program PHONON v.4.2       starts on 30May2010 at 17:20: 1 

     This program is part of the open-source Quantum ESPRESSO suite
     for quantum simulation of materials; please acknowledge
         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
          URL http://www.quantum-espresso.org", 
     in publications or presentations arising from this work. More details at
     http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO

     Parallel version (MPI), running on     1 processors

     Ultrasoft (Vanderbilt) Pseudopotentials

     Planes per process (thick) : nr3 =  20 npp =   20 ncplane =   400
 
     Proc/  planes cols     G    planes cols    G      columns  G
     Pool       (dense grid)       (smooth grid)      (wavefct grid)
        1    20    241     2445   20    241     2445     85      459
 


     Dynamical matrices for ( 4, 4, 4,)  uniform grid of q-points
     (   8q-points):
       N         xq(1)         xq(2)         xq(3) 
       1   0.000000000   0.000000000   0.000000000
       2  -0.250000000   0.250000000  -0.250000000
       3   0.500000000  -0.500000000   0.500000000
       4   0.000000000   0.500000000   0.000000000
       5   0.750000000  -0.250000000   0.750000000
       6   0.500000000   0.000000000   0.500000000
       7   0.000000000  -1.000000000   0.000000000
       8  -0.500000000  -1.000000000   0.000000000

     Calculation of q =    0.5000000  -0.5000000   0.5000000

     Planes per process (thick) : nr3 =  20 npp =   20 ncplane =   400
 
     Proc/  planes cols     G    planes cols    G      columns  G
     Pool       (dense grid)       (smooth grid)      (wavefct grid)
        1    20    241     2445   20    241     2445     85      537
 


     bravais-lattice index     =            2
     lattice parameter (a_0)   =      10.5000  a.u.
     unit-cell volume          =     289.4062 (a.u.)^3
     number of atoms/cell      =            2
     number of atomic types    =            2
     number of electrons       =         8.00
     number of Kohn-Sham states=            4
     kinetic-energy cutoff     =      16.0000  Ry
     charge density cutoff     =      64.0000  Ry
     Exchange-correlation      =  SLA  PZ   NOGX NOGC (1100)
     EXX-fraction              =        0.00

     celldm(1)=  10.500000  celldm(2)=   0.000000  celldm(3)=   0.000000
     celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=   0.000000

     crystal axes: (cart. coord. in units of a_0)
               a(1) = ( -0.500000  0.000000  0.500000 )  
               a(2) = (  0.000000  0.500000  0.500000 )  
               a(3) = ( -0.500000  0.500000  0.000000 )  

     reciprocal axes: (cart. coord. in units 2 pi/a_0)
               b(1) = ( -1.000000 -1.000000  1.000000 )  
               b(2) = (  1.000000  1.000000  1.000000 )  
               b(3) = ( -1.000000  1.000000 -1.000000 )  


     PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF
     Pseudo is Norm-conserving, Zval =  3.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  171 points,  2 beta functions with: 
                l(1) =   0
                l(2) =   1

     PseudoPot. # 2 for As read from file As.pz-bhs.UPF
     Pseudo is Norm-conserving, Zval =  5.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  525 points,  2 beta functions with: 
                l(1) =   0
                l(2) =   1

     atomic species   valence    mass     pseudopotential
        Al             3.00    26.98000     Al( 1.00)
        As             5.00    74.92000     As( 1.00)

     24 Sym.Ops. (no inversion)


   Cartesian axes

     site n.     atom                  positions (a_0 units)
         1           Al  tau(  1) = (   0.0000000   0.0000000   0.0000000  )
         2           As  tau(  2) = (   0.2500000   0.2500000   0.2500000  )

     number of k points=    10
                       cart. coord. in units 2pi/a_0
        k(    1) = (   0.2500000   0.2500000   0.2500000), wk =   0.3750000
        k(    2) = (   0.7500000  -0.2500000   0.7500000), wk =   0.0000000
        k(    3) = (   0.2500000   0.2500000   0.7500000), wk =   0.7500000
        k(    4) = (   0.7500000  -0.2500000   1.2500000), wk =   0.0000000
        k(    5) = (  -0.2500000   0.2500000  -0.2500000), wk =   0.1250000
        k(    6) = (   0.2500000  -0.2500000   0.2500000), wk =   0.0000000
        k(    7) = (  -0.7500000  -0.2500000   0.2500000), wk =   0.3750000
        k(    8) = (  -0.2500000  -0.7500000   0.7500000), wk =   0.0000000
        k(    9) = (  -0.7500000   0.2500000  -0.2500000), wk =   0.3750000
        k(   10) = (  -0.2500000  -0.2500000   0.2500000), wk =   0.0000000

     G cutoff =  178.7306  (   2445 G-vectors)     FFT grid: ( 20, 20, 20)

     Largest allocated arrays     est. size (Mb)     dimensions
        Kohn-Sham Wavefunctions         0.02 Mb     (    311,   4)
        NL pseudopotentials             0.04 Mb     (    311,   8)
        Each V/rho on FFT grid          0.12 Mb     (   8000)
        Each G-vector array             0.02 Mb     (   2445)
        G-vector shells                 0.00 Mb     (     61)
     Largest temporary arrays     est. size (Mb)     dimensions
        Auxiliary wavefunctions         0.08 Mb     (    311,  16)
        Each subspace H/S matrix        0.00 Mb     (     16,  16)
        Each <psi_i|beta_j> matrix      0.00 Mb     (      8,   4)

     The potential is recalculated from file :
     /home/dalcorso/tmp/3/_ph0alas.save/charge-density.dat

     Starting wfc are   13 atomic wfcs

     total cpu time spent up to now is      0.08 secs

     per-process dynamical memory:     4.1 Mb

     Band Structure Calculation
     Davidson diagonalization with overlap

     ethr =  1.25E-10,  avg # of iterations = 10.4

     total cpu time spent up to now is      0.45 secs

     End of band structure calculation

          k = 0.2500 0.2500 0.2500     band energies (ev):

    -6.3573   1.7036   4.6971   4.6971

          k = 0.7500-0.2500 0.7500     band energies (ev):

    -5.1817  -0.0414   2.3126   3.5087

          k = 0.2500 0.2500 0.7500     band energies (ev):

    -5.1817  -0.0414   2.3126   3.5087

          k = 0.7500-0.2500 1.2500     band energies (ev):

    -5.1817  -0.0414   2.3126   3.5087

          k =-0.2500 0.2500-0.2500     band energies (ev):

    -6.3573   1.7036   4.6971   4.6971

          k = 0.2500-0.2500 0.2500     band energies (ev):

    -6.3573   1.7036   4.6971   4.6971

          k =-0.7500-0.2500 0.2500     band energies (ev):

    -5.1817  -0.0414   2.3126   3.5087

          k =-0.2500-0.7500 0.7500     band energies (ev):

    -5.1817  -0.0414   2.3126   3.5087

          k =-0.7500 0.2500-0.2500     band energies (ev):

    -5.1817  -0.0414   2.3126   3.5087

          k =-0.2500-0.2500 0.2500     band energies (ev):

    -6.3573   1.7036   4.6971   4.6971

     Writing output data file alas.save

                                                                                

     bravais-lattice index     =            2
     lattice parameter (a_0)   =      10.5000  a.u.
     unit-cell volume          =     289.4062 (a.u.)^3
     number of atoms/cell      =            2
     number of atomic types    =            2
     kinetic-energy cut-off    =      16.0000  Ry
     charge density cut-off    =      64.0000  Ry
     convergence threshold     =      1.0E-12
     beta                      =       0.7000
     number of iterations used =            4
     Exchange-correlation      =  SLA  PZ   NOGX NOGC (1100)
     EXX-fraction              =        0.00


     celldm(1)=   10.50000  celldm(2)=    0.00000  celldm(3)=    0.00000
     celldm(4)=    0.00000  celldm(5)=    0.00000  celldm(6)=    0.00000

     crystal axes: (cart. coord. in units of a_0)
               a(1) = ( -0.5000  0.0000  0.5000 )  
               a(2) = (  0.0000  0.5000  0.5000 )  
               a(3) = ( -0.5000  0.5000  0.0000 )  

     reciprocal axes: (cart. coord. in units 2 pi/a_0)
               b(1) = ( -1.0000 -1.0000  1.0000 )  
               b(2) = (  1.0000  1.0000  1.0000 )  
               b(3) = ( -1.0000  1.0000 -1.0000 )  


     Atoms inside the unit cell: 

   Cartesian axes

     site n.  atom      mass           positions (a_0 units)
        1        Al  26.9800   tau( 1) = (    0.00000    0.00000    0.00000  )
        2        As  74.9200   tau( 2) = (    0.25000    0.25000    0.25000  )

     Computing dynamical matrix for 
                    q = (   0.5000000  -0.5000000   0.5000000 )
 
      7 Sym.Ops. (with q -> -q+G )


     G cutoff =  178.7306  (   2445 G-vectors)     FFT grid: ( 20, 20, 20)
     number of k points=    10

     PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF
     Pseudo is Norm-conserving, Zval =  3.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  171 points,  2 beta functions with: 
                l(1) =   0
                l(2) =   1

     PseudoPot. # 2 for As read from file As.pz-bhs.UPF
     Pseudo is Norm-conserving, Zval =  5.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  525 points,  2 beta functions with: 
                l(1) =   0
                l(2) =   1


     Atomic displacements:
     There are   4 irreducible representations

     Representation     1      2 modes -E    L_3 To be done

     Representation     2      1 modes -A_1  L_1 To be done

     Representation     3      2 modes -E    L_3 To be done

     Representation     4      1 modes -A_1  L_1 To be done



     Alpha used in Ewald sum =   0.7000
     PHONON       :     1.00s CPU time,        1.03s WALL time



     Representation #  1 modes #   1  2

     Self-consistent Calculation

      iter #   1 total cpu time :     1.2 secs   av.it.:   6.2
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.154E-05

      iter #   2 total cpu time :     1.6 secs   av.it.:   9.2
      thresh= 0.124E-03 alpha_mix =  0.700 |ddv_scf|^2 =  0.130E-06

      iter #   3 total cpu time :     1.9 secs   av.it.:   9.0
      thresh= 0.361E-04 alpha_mix =  0.700 |ddv_scf|^2 =  0.895E-10

      iter #   4 total cpu time :     2.1 secs   av.it.:   9.2
      thresh= 0.946E-06 alpha_mix =  0.700 |ddv_scf|^2 =  0.707E-12

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #  2 mode #   3

     Self-consistent Calculation

      iter #   1 total cpu time :     2.3 secs   av.it.:   6.2
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.357E-03

      iter #   2 total cpu time :     2.4 secs   av.it.:   8.2
      thresh= 0.189E-02 alpha_mix =  0.700 |ddv_scf|^2 =  0.102E-02

      iter #   3 total cpu time :     2.6 secs   av.it.:   7.4
      thresh= 0.320E-02 alpha_mix =  0.700 |ddv_scf|^2 =  0.529E-07

      iter #   4 total cpu time :     2.7 secs   av.it.:   8.0
      thresh= 0.230E-04 alpha_mix =  0.700 |ddv_scf|^2 =  0.814E-08

      iter #   5 total cpu time :     2.9 secs   av.it.:   7.4
      thresh= 0.902E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.434E-10

      iter #   6 total cpu time :     3.0 secs   av.it.:   8.4
      thresh= 0.658E-06 alpha_mix =  0.700 |ddv_scf|^2 =  0.453E-11

      iter #   7 total cpu time :     3.2 secs   av.it.:   7.8
      thresh= 0.213E-06 alpha_mix =  0.700 |ddv_scf|^2 =  0.817E-14

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #  3 modes #   4  5

     Self-consistent Calculation

      iter #   1 total cpu time :     3.4 secs   av.it.:   5.0
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.148E-06

      iter #   2 total cpu time :     3.7 secs   av.it.:   9.0
      thresh= 0.385E-04 alpha_mix =  0.700 |ddv_scf|^2 =  0.888E-08

      iter #   3 total cpu time :     4.0 secs   av.it.:   9.0
      thresh= 0.942E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.147E-09

      iter #   4 total cpu time :     4.5 secs   av.it.:   9.1
      thresh= 0.121E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.752E-11

      iter #   5 total cpu time :     4.8 secs   av.it.:   8.2
      thresh= 0.274E-06 alpha_mix =  0.700 |ddv_scf|^2 =  0.269E-14

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #  4 mode #   6

     Self-consistent Calculation

      iter #   1 total cpu time :     5.0 secs   av.it.:   5.4
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.580E-04

      iter #   2 total cpu time :     5.1 secs   av.it.:   8.2
      thresh= 0.762E-03 alpha_mix =  0.700 |ddv_scf|^2 =  0.145E-03

      iter #   3 total cpu time :     5.3 secs   av.it.:   7.4
      thresh= 0.120E-02 alpha_mix =  0.700 |ddv_scf|^2 =  0.672E-06

      iter #   4 total cpu time :     5.4 secs   av.it.:   7.6
      thresh= 0.820E-04 alpha_mix =  0.700 |ddv_scf|^2 =  0.403E-08

      iter #   5 total cpu time :     5.5 secs   av.it.:   7.8
      thresh= 0.635E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.713E-10

      iter #   6 total cpu time :     5.7 secs   av.it.:   8.4
      thresh= 0.844E-06 alpha_mix =  0.700 |ddv_scf|^2 =  0.122E-11

      iter #   7 total cpu time :     5.8 secs   av.it.:   8.2
      thresh= 0.111E-06 alpha_mix =  0.700 |ddv_scf|^2 =  0.229E-13

     End of self-consistent calculation

     Convergence has been achieved 
 
     Number of q in the star =    4
     List of q in the star:
          1   0.500000000  -0.500000000   0.500000000
          2  -0.500000000   0.500000000   0.500000000
          3   0.500000000   0.500000000  -0.500000000
          4  -0.500000000  -0.500000000  -0.500000000

     Diagonalizing the dynamical matrix

     q = (    0.500000000  -0.500000000   0.500000000 ) 

 **************************************************************************
     omega( 1) =       2.019898 [THz] =      67.376998 [cm-1]
     omega( 2) =       2.019898 [THz] =      67.376998 [cm-1]
     omega( 3) =       6.496293 [THz] =     216.694459 [cm-1]
     omega( 4) =      10.940555 [THz] =     364.940059 [cm-1]
     omega( 5) =      10.940555 [THz] =     364.940059 [cm-1]
     omega( 6) =      11.550808 [THz] =     385.296059 [cm-1]
 **************************************************************************

     Mode symmetry, C_3v (3m)   point group:

     omega(  1 -  2) =         67.4  [cm-1]   --> E    L_3           
     omega(  3 -  3) =        216.7  [cm-1]   --> A_1  L_1           
     omega(  4 -  5) =        364.9  [cm-1]   --> E    L_3           
     omega(  6 -  6) =        385.3  [cm-1]   --> A_1  L_1           

 **************************************************************************
 
     init_run     :      0.07s CPU      0.08s WALL (       1 calls)
     electrons    :      0.37s CPU      0.37s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.00s CPU      0.00s WALL (       1 calls)
     potinit      :      0.00s CPU      0.00s WALL (       1 calls)

     Called by electrons:
     c_bands      :      0.37s CPU      0.37s WALL (       1 calls)
     v_of_rho     :      0.00s CPU      0.00s WALL (       2 calls)

     Called by c_bands:
     init_us_2    :      0.03s CPU      0.02s WALL (     155 calls)
     cegterg      :      0.28s CPU      0.28s WALL (      10 calls)

     Called by *egterg:
     h_psi        :      0.32s CPU      0.32s WALL (     124 calls)
     g_psi        :      0.01s CPU      0.01s WALL (     104 calls)
     cdiaghg      :      0.01s CPU      0.01s WALL (     114 calls)

     Called by h_psi:
     add_vuspsi   :      0.05s CPU      0.05s WALL (    1609 calls)

     General routines
     calbec       :      0.11s CPU      0.11s WALL (    3264 calls)
     cft3s        :      3.85s CPU      3.87s WALL (   14425 calls)
     davcio       :      0.01s CPU      0.04s WALL (     877 calls)
 
     Parallel routines
 
     PHONON       :     5.57s CPU time,        5.87s WALL time

     INITIALIZATION: 
     phq_setup    :      0.01s CPU      0.01s WALL (       1 calls)
     phq_init     :      0.03s CPU      0.04s WALL (       1 calls)
 
     phq_init     :      0.03s CPU      0.04s WALL (       1 calls)
     init_vloc    :      0.00s CPU      0.00s WALL (       2 calls)
     init_us_1    :      0.06s CPU      0.06s WALL (       2 calls)
 
     DYNAMICAL MATRIX:
     dynmat0      :      0.01s CPU      0.01s WALL (       1 calls)
     phqscf       :      4.56s CPU      4.83s WALL (       1 calls)
     dynmatrix    :      0.01s CPU      0.01s WALL (       1 calls)
 
     phqscf       :      4.56s CPU      4.83s WALL (       1 calls)
     solve_linter :      4.51s CPU      4.78s WALL (       4 calls)
     drhodv       :      0.02s CPU      0.02s WALL (       4 calls)
 
     dynmat0      :      0.01s CPU      0.01s WALL (       1 calls)
     dynmat_us    :      0.00s CPU      0.00s WALL (       1 calls)
     d2ionq       :      0.00s CPU      0.00s WALL (       1 calls)
 
     dynmat_us    :      0.00s CPU      0.00s WALL (       1 calls)
 
     phqscf       :      4.56s CPU      4.83s WALL (       1 calls)
     solve_linter :      4.51s CPU      4.78s WALL (       4 calls)
 
     solve_linter :      4.51s CPU      4.78s WALL (       4 calls)
     dvqpsi_us    :      0.08s CPU      0.09s WALL (      30 calls)
     ortho        :      0.01s CPU      0.01s WALL (     160 calls)
     cgsolve      :      3.40s CPU      3.44s WALL (     160 calls)
     incdrhoscf   :      0.39s CPU      0.39s WALL (     160 calls)
     vpsifft      :      0.29s CPU      0.30s WALL (     130 calls)
     dv_of_drho   :      0.05s CPU      0.04s WALL (      32 calls)
     mix_pot      :      0.02s CPU      0.05s WALL (      23 calls)
     psymdvscf    :      0.08s CPU      0.08s WALL (      23 calls)
 
     dvqpsi_us    :      0.08s CPU      0.09s WALL (      30 calls)
     dvqpsi_us_on :      0.01s CPU      0.00s WALL (      30 calls)
 
     cgsolve      :      3.40s CPU      3.44s WALL (     160 calls)
     ch_psi       :      3.34s CPU      3.38s WALL (    1485 calls)
 
     ch_psi       :      3.34s CPU      3.38s WALL (    1485 calls)
     h_psiq       :      3.20s CPU      3.24s WALL (    1485 calls)
     last         :      0.13s CPU      0.12s WALL (    1485 calls)
 
     h_psiq       :      3.20s CPU      3.24s WALL (    1485 calls)
     firstfft     :      1.56s CPU      1.53s WALL (    5318 calls)
     secondfft    :      1.41s CPU      1.45s WALL (    5318 calls)
     add_vuspsi   :      0.05s CPU      0.05s WALL (    1609 calls)
 
     incdrhoscf   :      0.39s CPU      0.39s WALL (     160 calls)
 
 
      General routines
     calbec       :      0.11s CPU      0.11s WALL (    3264 calls)
     cft3s        :      3.85s CPU      3.87s WALL (   14425 calls)
     davcio       :      0.01s CPU      0.04s WALL (     877 calls)
     write_rec    :      0.17s CPU      0.36s WALL (      27 calls)
 
